CID 24832813

Alanine, n-acetyl-3-(((2-((cyclohexylmethylamino)methyl)-4,6-dibromocarbaniloyl)methyl)thio)-

Structural Information

Molecular Formula
C21H29Br2N3O4S
SMILES
CC(=O)N[C@@H](CSCC(=O)NC1=C(C=C(C=C1Br)Br)CN(C)C2CCCCC2)C(=O)O
InChI
InChI=1S/C21H29Br2N3O4S/c1-13(27)24-18(21(29)30)11-31-12-19(28)25-20-14(8-15(22)9-17(20)23)10-26(2)16-6-4-3-5-7-16/h8-9,16,18H,3-7,10-12H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t18-/m0/s1
InChIKey
KWGKJGBKFHKDJR-SFHVURJKSA-N
Compound name
(2R)-2-acetamido-3-[2-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.02454 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.03182 179.8
[M+Na]+ 600.01376 170.2
[M+NH4]+ 595.05836 179.2
[M+K]+ 615.98770 177.8
[M-H]- 576.01726 180.3
[M+Na-2H]- 597.99921 179.1
[M]+ 577.02399 177.4
[M]- 577.02509 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.